MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00500475

Type: Neutral
Formula: C₁₅H₁₂N₂O

SMILES:

o1c(cnc1-c1ccncc1)-c1ccc(cc1)C

InChI:

InChI=1/C15H12N2O/c1-11-2-4-12(5-3-11)14-10-17-15(18-14)13-6-8-16-9-7-13/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8291 kcal/mol

Physical Properties
Molecular Weight: 236.274 g/mol	logS: -4.49603	SlogP: 3.71202	Reactive groups: 0

Topological Properties
Globularity: 0.00326457	Sterimol/B1: 2.10231	Sterimol/B2: 2.51218	Sterimol/B3: 3.67063
Sterimol/B4: 5.05743	Sterimol/L: 15.9056

Surface and Volume Properties
Accessible surface: 473.071	Positive charged surface: 312.938	Negative charged surface: 160.133	Volume: 236.5
Hydrophobic surface: 430.651	Hydrophilic surface: 42.42

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.